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PUBCHEM-ZINC05596841

 MMsINC code: MMs03318513
Type: Neutral
Formula: C24H18ClN3O3
SMILES:   Clc1ccc(cc1)\C=C\1/NC(=O)/C(/NC/1=O)=C\c1ncc(OCc2ccccc2)cc1
InChI:   InChI=1/C24H18ClN3O3/c25-18-8-6-16(7-9-18)12-21-23(29)28-22(24(30)27-21)13-19-10-11-20(14-26-19)31-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,27,30)(H,28,29)/b21-12+,22-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.879 g/mol  logS: -6.21041  SlogP: 4.2084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384579  Sterimol/B1: 2.58076  Sterimol/B2: 3.515  Sterimol/B3: 3.84396
  Sterimol/B4: 6.63817  Sterimol/L: 23.3031 
 
 Surface and Volume Properties
  Accessible surface: 708.874  Positive charged surface: 387.476  Negative charged surface: 321.399  Volume: 392.375
  Hydrophobic surface: 592.488  Hydrophilic surface: 116.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.